4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 466452
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c12c(NC(=O)CC2c2cc3c(cc2OC)CCC3)[nH]nc1C(=O)O
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1c(n[nH]2)C(=O)O
• InChI: InChI=1S/C17H17N3O4/c1-24-12-6-9-4-2-3-8(9)5-10(12)11-7-13(21)18-16-14(11)15(17(22)23)19-20-16/h5-6,11H,2-4,7H2,1H3,(H,22,23)(H2,18,19,20,21)
• InChIKey: PFJALSWKASLMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1258023
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.12295399
• LogD (pH = 7.4): -1.2329867
• Log P: 2.2243645
• 摩尔折射率: 87.9988 cm^3
• 极化性: 32.292274 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.53
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3